Showing entry for test2

Identification

PhytoHub ID
PHUB002105
Name
test2
Systematic Name
Not Available
Synonyms
  • sdfd
CAS Number
Not Available
Average Mass
152.193
Monoisotopic Mass
152.083729626
Chemical Formula
C9H12O2
IUPAC Name
4-propylbenzene-1,2-diol
InChI Key
SCTPZNJTGOGSQD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3
SMILES
CCCC1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.00e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.25
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
44.263000000000005
Polarizability
16.837276964382276
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.249008642788791
pKa (strongest acidic)
9.516357766282074
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylpropane"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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